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ANALYTICONDISCOVERY-ZINC03839032

 MMsINC code: MMs00026342
Type: Neutral
Formula: C21H36N4O5
SMILES:   O(C(=O)C1N(CCC1)C(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)CC(C)(C)C)C
InChI:   InChI=1/C21H36N4O5/c1-13(2)22-20(29)23-14-10-16(25(12-14)17(26)11-21(3,4)5)18(27)24-9-7-8-15(24)19(28)30-6/h13-16H,7-12H2,1-6H3,(H2,22,23,29)/t14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.542 g/mol  logS: -3.45786  SlogP: 1.2637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785679  Sterimol/B1: 2.29807  Sterimol/B2: 5.37603  Sterimol/B3: 6.08725
  Sterimol/B4: 8.19294  Sterimol/L: 19.0923 
 
 Surface and Volume Properties
  Accessible surface: 742.545  Positive charged surface: 575.705  Negative charged surface: 166.84  Volume: 422.5
  Hydrophobic surface: 552.371  Hydrophilic surface: 190.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.